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NANOSIN-ZINC04420949

 MMsINC code: MMs02206619
Type: Neutral
Formula: C22H27N2+
SMILES:   [NH3+]CCCC1CCCc2c1n(c1c2cccc1)Cc1ccccc1
InChI:   InChI=1/C22H26N2/c23-15-7-11-18-10-6-13-20-19-12-4-5-14-21(19)24(22(18)20)16-17-8-2-1-3-9-17/h1-5,8-9,12,14,18H,6-7,10-11,13,15-16,23H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.472 g/mol  logS: -4.37057  SlogP: 4.39797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440471  Sterimol/B1: 3.11364  Sterimol/B2: 4.61167  Sterimol/B3: 5.47607
  Sterimol/B4: 10.2545  Sterimol/L: 13.4732 
 
 Surface and Volume Properties
  Accessible surface: 597.505  Positive charged surface: 428.628  Negative charged surface: 165.232  Volume: 350.375
  Hydrophobic surface: 508.959  Hydrophilic surface: 88.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02206620
NANOSIN-ZINC04420949